2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid

C29H35NO3 — CID 15234441

IUPAC2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid
SMILESCC(C)Cc1cc(C(C(=O)O)C2CCCCCC2)ccc1OCc1ccc2ccccc2n1
InChIInChI=1S/C29H35NO3/c1-20(2)17-24-18-23(28(29(31)32)22-10-5-3-4-6-11-22)14-16-27(24)33-19-25-15-13-21-9-7-8-12-26(21)30-25/h7-9,12-16,18,20,22,28H,3-6,10-11,17,19H2,1-2H3,(H,31,32)
InChIKeyVGLQJGLJXPXFDI-UHFFFAOYSA-N
MW445.60 g/mol
LogP7.15
Rot. Bonds8

About 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid

2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid (PubChem CID 15234441) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid
PubChem CID15234441
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid
SMILESCC(C)Cc1cc(C(C(=O)O)C2CCCCCC2)ccc1OCc1ccc2ccccc2n1
InChIInChI=1S/C29H35NO3/c1-20(2)17-24-18-23(28(29(31)32)22-10-5-3-4-6-11-22)14-16-27(24)33-19-25-15-13-21-9-7-8-12-26(21)30-25/h7-9,12-16,18,20,22,28H,3-6,10-11,17,19H2,1-2H3,(H,31,32)
InChIKeyVGLQJGLJXPXFDI-UHFFFAOYSA-N
XLogP7.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 67739403
acetyl-aminooxy-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methyl]-hydroxyazanium
CID 173332529
2-[3-(methanesulfonamido)cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetic acid
CID 67704199
methyl N-[2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetyl]-N-methylcarbamate
CID 67719075
methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 161335113
2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid
CID 54320479
(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
CID 10765188
4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
2-cycloheptyl-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 19737370
methyl 2-[2-(2-methylpropyl)-3-(quinolin-2-ylmethoxy)phenyl]acetate
CID 57195280
N-cyclohexyl-2-quinolin-2-ylacetamide
CID 110464171
O-[2-cyclohexyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]hydroxylamine
CID 10619562

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid (CID 15234441) is 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid is CC(C)Cc1cc(C(C(=O)O)C2CCCCCC2)ccc1OCc1ccc2ccccc2n1.
What is the InChIKey of 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid?
The InChIKey is VGLQJGLJXPXFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-20(2)17-24-18-23(28(29(31)32)22-10-5-3-4-6-11-22)14-16-27(24)33-19-25-15-13-21-9-7-8-12-26(21)30-25/h7-9,12-16,18,20,22,28H,3-6,10-11,17,19H2,1-2H3,(H,31,32).
What are the key properties of 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid?
2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid has a molecular weight of 445.60 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 15234441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).